(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C20H19NO3S — CID 8672303

IUPAC(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cccs2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H19NO3S/c1-14-11-17(15(2)21(14)12-16-7-4-3-5-8-16)20(23)24-13-18(22)19-9-6-10-25-19/h3-11H,12-13H2,1-2H3
InChIKeyIWSRGFDTMMJJJS-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.25
Rot. Bonds6

About (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8672303) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8672303
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cccs2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H19NO3S/c1-14-11-17(15(2)21(14)12-16-7-4-3-5-8-16)20(23)24-13-18(22)19-9-6-10-25-19/h3-11H,12-13H2,1-2H3
InChIKeyIWSRGFDTMMJJJS-UHFFFAOYSA-N
XLogP4.25
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-oxo-2-thiophen-2-ylethyl) 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731692
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-[benzyl(methyl)carbamoyl]benzoate
CID 2508883
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 51564697
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795018
[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 7696110
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672366

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 8672303) is (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(=O)c2cccs2)c(C)n1Cc1ccccc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is IWSRGFDTMMJJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-14-11-17(15(2)21(14)12-16-7-4-3-5-8-16)20(23)24-13-18(22)19-9-6-10-25-19/h3-11H,12-13H2,1-2H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8672303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).